2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene

C16H11Br3F6 — CID 159745589

IUPAC2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene
SMILESCc1ccc(C(F)(F)F)cc1Br.FC(F)(F)c1ccc(CBr)c(Br)c1
InChIInChI=1S/C8H5Br2F3.C8H6BrF3/c9-4-5-1-2-6(3-7(5)10)8(11,12)13;1-5-2-3-6(4-7(5)9)8(10,11)12/h1-3H,4H2;2-4H,1H3
InChIKeyNCZSYLNXMSNUIO-UHFFFAOYSA-N
MW556.96 g/mol
LogP8.14
Rot. Bonds1

About 2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene

2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene (PubChem CID 159745589) has the molecular formula C16H11Br3F6 and a molecular weight of 556.96 g/mol. Its IUPAC name is 2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene
PubChem CID159745589
Molecular FormulaC16H11Br3F6
Molecular Weight556.96 g/mol
Exact Mass553.83
IUPAC Name2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene
SMILESCc1ccc(C(F)(F)F)cc1Br.FC(F)(F)c1ccc(CBr)c(Br)c1
InChIInChI=1S/C8H5Br2F3.C8H6BrF3/c9-4-5-1-2-6(3-7(5)10)8(11,12)13;1-5-2-3-6(4-7(5)9)8(10,11)12/h1-3H,4H2;2-4H,1H3
InChIKeyNCZSYLNXMSNUIO-UHFFFAOYSA-N
XLogP8.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.96
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene?
The IUPAC name of 2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene (CID 159745589) is 2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene.
What is the SMILES notation for 2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene?
The canonical SMILES for 2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene is Cc1ccc(C(F)(F)F)cc1Br.FC(F)(F)c1ccc(CBr)c(Br)c1.
What is the InChIKey of 2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene?
The InChIKey is NCZSYLNXMSNUIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2F3.C8H6BrF3/c9-4-5-1-2-6(3-7(5)10)8(11,12)13;1-5-2-3-6(4-7(5)9)8(10,11)12/h1-3H,4H2;2-4H,1H3.
What are the key properties of 2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene?
2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene has a molecular weight of 556.96 g/mol, XLogP of 8.14, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(bromomethyl)-4-(trifluoromethyl)benzene;2-bromo-1-methyl-4-(trifluoromethyl)benzene is sourced from PubChem (CID 159745589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).